return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FULL (all electrons correlated) and FROZEN core

Such as MP2=Frozen and MP2=Full
17 10 27 16 27

For CuH atoms 1 and 2

For CuH (Copper monohydride)
Bond length differences (full - frozen) in Å. Mouse over a difference for the bond length with full correlation.
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.0092 -0.0054 -0.0054 -0.0039 0.0153 0.0100 0.0060 0.0159 0.0054 0.0133   0.0168
MP3=FULL         -0.0182   -0.0662          
B2PLYP=FULL                       0.0032
Quadratic configuration interaction QCISD(T)=FULL                       0.0802
Coupled Cluster CCSD=FULL                       0.0061
CCSD(T)=FULL                     -0.0001 0.0068
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) aug-cc-pVTZ

cuh.gif